Journal of Environmental Biology

In silico drug designing approach to treat infectious disease using mangrove through docking analysis

A. Sheela Devi¹*, J. Joseph¹ and Johanna Rajkumar²

 ¹Department of Biotechnology, Karpaga Vinayaga College of Engineering and Technology, Chinna Kolambakkam-603308, India

²Department of Biotechnology, Rajalakshmi Engineering College-602105, India

*Corresponding Author E-mail: sheeladevi.kvcet@gmail.com

 Publication Data

Paper received:

13 October 2015

Revised received:

17 May 2016

Accepted:

20 August 2016

Abstract

The term ?In - silico" has been established since 1989 meaning "any biological experiment on or in the computer".? In - silico software has been used in discovery and optimization of bioactive compounds with affinity to a particular target and clarification of absorption, distribution, metabolism, excretion and toxicity properties (ADME/Tox). Urinary Tract Infection (UTI) is an extensive economic burden on the society. Escherichia coli is the most common cause of all types of UTI. Antimicrobial properties of plants have been increasingly reported from different parts of the world. Mangrove plants have been used for centuries to treat several disorders. Avicennia marina contains active antimicrobial compounds. Hence, few compounds of A. marina (Lupeol, phytol, avicequinone C, beta-amyrin and beta-sitosterol) were selected in the present study. Docking was performed between the ligands and virulent proteins of E. coli. LIBDOCK score and Lipinski's rule of 5 was calculated followed by a drug like properties of the ligands by ADME calculations. From the result out of 5 compounds, phytol was confirmed as the most promising compound against pathogen. Therefore, the present study played a guiding role in developing new inhibitors with better binding affinities towards the proteins, followed by invention of drug to treat UTI.   

 Key words

Avicennia marina, Drug discovery, Mangrove plant, Molecular docking, Urinary tract infection 

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